(2R,3S)-3-cyclohexyl-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one

C25H30O5 — CID 127031315

IUPAC(2R,3S)-3-cyclohexyl-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc(OC)cc([C@@H]2C(=O)c3cc(OC)cc(OC)c3[C@H]2C2CCCCC2)c1
InChIInChI=1S/C25H30O5/c1-27-17-10-16(11-18(12-17)28-2)23-22(15-8-6-5-7-9-15)24-20(25(23)26)13-19(29-3)14-21(24)30-4/h10-15,22-23H,5-9H2,1-4H3/t22-,23-/m0/s1
InChIKeyULFZMDZSWKRSGT-GOTSBHOMSA-N
MW410.51 g/mol
LogP5.36
Rot. Bonds6

About (2R,3S)-3-cyclohexyl-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one

(2R,3S)-3-cyclohexyl-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one (PubChem CID 127031315) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is (2R,3S)-3-cyclohexyl-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2R,3S)-3-cyclohexyl-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one
PubChem CID127031315
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name(2R,3S)-3-cyclohexyl-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc(OC)cc([C@@H]2C(=O)c3cc(OC)cc(OC)c3[C@H]2C2CCCCC2)c1
InChIInChI=1S/C25H30O5/c1-27-17-10-16(11-18(12-17)28-2)23-22(15-8-6-5-7-9-15)24-20(25(23)26)13-19(29-3)14-21(24)30-4/h10-15,22-23H,5-9H2,1-4H3/t22-,23-/m0/s1
InChIKeyULFZMDZSWKRSGT-GOTSBHOMSA-N
XLogP5.36
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-cyclohexyl-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one?
The IUPAC name of (2R,3S)-3-cyclohexyl-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one (CID 127031315) is (2R,3S)-3-cyclohexyl-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for (2R,3S)-3-cyclohexyl-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one?
The canonical SMILES for (2R,3S)-3-cyclohexyl-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one is COc1cc(OC)cc([C@@H]2C(=O)c3cc(OC)cc(OC)c3[C@H]2C2CCCCC2)c1.
What is the InChIKey of (2R,3S)-3-cyclohexyl-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one?
The InChIKey is ULFZMDZSWKRSGT-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H30O5/c1-27-17-10-16(11-18(12-17)28-2)23-22(15-8-6-5-7-9-15)24-20(25(23)26)13-19(29-3)14-21(24)30-4/h10-15,22-23H,5-9H2,1-4H3/t22-,23-/m0/s1.
What are the key properties of (2R,3S)-3-cyclohexyl-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one?
(2R,3S)-3-cyclohexyl-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one has a molecular weight of 410.51 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-cyclohexyl-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 127031315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).